4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile

C31H29ClN6O2 — CID 126485456

IUPAC4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(N(C)c3ccc(C#N)cc3Cl)c(C)c3nc[nH]c23)cc1
InChIInChI=1S/C31H29ClN6O2/c1-20-28-29(35-19-34-28)31(36-30(20)37(2)27-14-9-23(16-33)15-26(27)32)38(17-21-5-10-24(39-3)11-6-21)18-22-7-12-25(40-4)13-8-22/h5-15,19H,17-18H2,1-4H3,(H,34,35)
InChIKeyHXAWQRNGNWIXOO-UHFFFAOYSA-N
MW553.07 g/mol
LogP6.78
Rot. Bonds9

About 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile

4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile (PubChem CID 126485456) has the molecular formula C31H29ClN6O2 and a molecular weight of 553.07 g/mol. Its IUPAC name is 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile
PubChem CID126485456
Molecular FormulaC31H29ClN6O2
Molecular Weight553.07 g/mol
Exact Mass552.20
IUPAC Name4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(N(C)c3ccc(C#N)cc3Cl)c(C)c3nc[nH]c23)cc1
InChIInChI=1S/C31H29ClN6O2/c1-20-28-29(35-19-34-28)31(36-30(20)37(2)27-14-9-23(16-33)15-26(27)32)38(17-21-5-10-24(39-3)11-6-21)18-22-7-12-25(40-4)13-8-22/h5-15,19H,17-18H2,1-4H3,(H,34,35)
InChIKeyHXAWQRNGNWIXOO-UHFFFAOYSA-N
XLogP6.78
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 107807278
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
CID 59548209
3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
CID 63511821
3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 32690208
3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
CID 63087550
2-(2-chloro-4-cyanophenoxy)-N-(4-methoxyphenyl)acetamide
CID 8975814
4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile
CID 63092619
2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine
CID 115554670

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile?
The IUPAC name of 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile (CID 126485456) is 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(N(C)c3ccc(C#N)cc3Cl)c(C)c3nc[nH]c23)cc1.
What is the InChIKey of 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile?
The InChIKey is HXAWQRNGNWIXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O2/c1-20-28-29(35-19-34-28)31(36-30(20)37(2)27-14-9-23(16-33)15-26(27)32)38(17-21-5-10-24(39-3)11-6-21)18-22-7-12-25(40-4)13-8-22/h5-15,19H,17-18H2,1-4H3,(H,34,35).
What are the key properties of 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile?
4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile has a molecular weight of 553.07 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile is sourced from PubChem (CID 126485456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).